FMO DATABASE

FMODB ID: QY68Y

Calculation Name: 4HOP-C-Xray372

Preferred Name: Nitric-oxide synthase, brain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4HOP

Chain ID: C

ChEMBL ID: CHEMBL3048

UniProt ID: P29476

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-555229.96372
FMO2-HF: Nuclear repulsion	523076.439382
FMO2-HF: Total energy	-32153.524338
FMO2-MP2: Total energy	-32248.967514

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:76:SER)

Summations of interaction energy for fragment #1(C:76:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.807	-4.526	2.548	-3.803	-5.024	0.029

Interaction energy analysis for fragmet #1(C:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	78	GLN	0	-0.008	0.008	2.271	-9.852	-4.880	2.461	-3.511	-3.922	0.029
4	C	79	ARG	1	0.826	0.886	3.963	-1.064	-0.971	0.001	-0.019	-0.074	0.000
5	C	80	ARG	1	0.800	0.878	3.003	1.175	1.893	0.076	-0.170	-0.623	0.000
6	C	81	ARG	1	0.988	0.990	6.000	0.277	0.277	0.000	0.000	0.000	0.000
7	C	82	VAL	0	0.007	-0.002	8.491	-0.058	-0.058	0.000	0.000	0.000	0.000
8	C	83	THR	0	-0.013	-0.004	10.982	0.047	0.047	0.000	0.000	0.000	0.000
9	C	84	VAL	0	0.005	0.002	14.339	-0.007	-0.007	0.000	0.000	0.000	0.000
10	C	85	ARG	1	0.837	0.874	16.519	0.145	0.145	0.000	0.000	0.000	0.000
11	C	86	LYS	1	0.863	0.922	19.984	0.147	0.147	0.000	0.000	0.000	0.000
12	C	87	ALA	0	-0.053	-0.031	21.659	0.006	0.006	0.000	0.000	0.000	0.000
13	C	88	ASP	-1	-0.799	-0.868	22.472	-0.111	-0.111	0.000	0.000	0.000	0.000
14	C	89	ALA	0	0.009	0.026	21.373	0.004	0.004	0.000	0.000	0.000	0.000
15	C	90	GLY	0	0.013	0.018	23.483	0.004	0.004	0.000	0.000	0.000	0.000
16	C	91	GLY	0	-0.026	-0.031	23.616	0.003	0.003	0.000	0.000	0.000	0.000
17	C	92	LEU	0	0.002	-0.014	18.113	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	93	GLY	0	0.050	0.025	18.818	-0.018	-0.018	0.000	0.000	0.000	0.000
19	C	94	ILE	0	0.007	0.006	15.735	-0.028	-0.028	0.000	0.000	0.000	0.000
20	C	95	SER	0	-0.046	-0.015	18.662	0.036	0.036	0.000	0.000	0.000	0.000
21	C	96	ILE	0	0.018	0.011	17.364	-0.040	-0.040	0.000	0.000	0.000	0.000
22	C	97	LYS	1	0.948	0.977	17.595	0.361	0.361	0.000	0.000	0.000	0.000
23	C	98	GLY	0	0.019	0.014	19.449	-0.022	-0.022	0.000	0.000	0.000	0.000
24	C	99	GLY	0	0.039	0.025	20.760	0.016	0.016	0.000	0.000	0.000	0.000
25	C	100	ARG	1	0.809	0.856	22.498	0.079	0.079	0.000	0.000	0.000	0.000
26	C	101	GLU	-1	-0.796	-0.909	23.834	-0.117	-0.117	0.000	0.000	0.000	0.000
27	C	102	ASN	0	-0.068	-0.028	23.929	0.012	0.012	0.000	0.000	0.000	0.000
28	C	103	LYS	1	0.906	0.951	23.761	0.073	0.073	0.000	0.000	0.000	0.000
29	C	104	MET	0	-0.031	-0.005	19.043	-0.012	-0.012	0.000	0.000	0.000	0.000
30	C	105	PRO	0	0.044	0.026	15.380	0.018	0.018	0.000	0.000	0.000	0.000
31	C	106	ILE	0	0.024	0.019	16.942	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	107	LEU	0	-0.030	-0.014	13.518	-0.039	-0.039	0.000	0.000	0.000	0.000
33	C	108	ILE	0	0.051	0.023	12.031	0.071	0.071	0.000	0.000	0.000	0.000
34	C	109	SER	0	-0.062	-0.042	14.537	-0.054	-0.054	0.000	0.000	0.000	0.000
35	C	110	LYS	1	0.911	0.950	17.103	0.226	0.226	0.000	0.000	0.000	0.000
36	C	111	ILE	0	0.063	0.038	13.233	0.003	0.003	0.000	0.000	0.000	0.000
37	C	112	PHE	0	-0.030	-0.034	16.837	0.023	0.023	0.000	0.000	0.000	0.000
38	C	113	LYS	1	0.873	0.916	17.928	0.211	0.211	0.000	0.000	0.000	0.000
39	C	114	GLY	0	-0.002	-0.002	20.072	0.017	0.017	0.000	0.000	0.000	0.000
40	C	115	LEU	0	-0.012	0.018	20.937	0.008	0.008	0.000	0.000	0.000	0.000
41	C	116	ALA	0	0.038	0.013	18.729	-0.015	-0.015	0.000	0.000	0.000	0.000
42	C	117	ALA	0	-0.007	-0.010	14.690	-0.015	-0.015	0.000	0.000	0.000	0.000
43	C	118	ASP	-1	-0.778	-0.874	13.964	-0.303	-0.303	0.000	0.000	0.000	0.000
44	C	119	GLN	0	-0.016	-0.018	15.172	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	120	THR	0	-0.063	-0.023	12.274	-0.014	-0.014	0.000	0.000	0.000	0.000
46	C	121	GLU	-1	-0.958	-0.965	11.920	-0.193	-0.193	0.000	0.000	0.000	0.000
47	C	122	ALA	0	-0.029	-0.013	7.898	-0.034	-0.034	0.000	0.000	0.000	0.000
48	C	123	LEU	0	-0.055	-0.029	7.918	-0.171	-0.171	0.000	0.000	0.000	0.000
49	C	124	PHE	0	0.019	0.010	6.005	0.035	0.035	0.000	0.000	0.000	0.000
50	C	125	VAL	0	-0.013	-0.003	10.207	0.015	0.015	0.000	0.000	0.000	0.000
51	C	126	GLY	0	0.000	-0.006	10.739	-0.113	-0.113	0.000	0.000	0.000	0.000
52	C	127	ASP	-1	-0.764	-0.848	7.464	-1.748	-1.748	0.000	0.000	0.000	0.000
53	C	128	ALA	0	-0.036	-0.018	10.071	0.169	0.169	0.000	0.000	0.000	0.000
54	C	129	ILE	0	-0.021	-0.028	11.018	-0.020	-0.020	0.000	0.000	0.000	0.000
55	C	130	LEU	0	-0.040	-0.034	10.262	0.062	0.062	0.000	0.000	0.000	0.000
56	C	131	SER	0	-0.018	-0.013	13.827	0.026	0.026	0.000	0.000	0.000	0.000
57	C	132	VAL	0	0.005	-0.005	15.088	-0.046	-0.046	0.000	0.000	0.000	0.000
58	C	133	ASN	0	-0.012	-0.019	17.580	0.005	0.005	0.000	0.000	0.000	0.000
59	C	134	GLY	0	0.000	0.005	17.435	0.014	0.014	0.000	0.000	0.000	0.000
60	C	135	GLU	-1	-0.929	-0.944	18.579	-0.051	-0.051	0.000	0.000	0.000	0.000
61	C	136	ASP	-1	-0.817	-0.899	17.710	-0.062	-0.062	0.000	0.000	0.000	0.000
62	C	137	LEU	0	-0.036	-0.036	17.354	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	138	SER	0	-0.080	-0.066	15.954	-0.020	-0.020	0.000	0.000	0.000	0.000
64	C	139	SER	0	-0.044	-0.016	17.301	-0.008	-0.008	0.000	0.000	0.000	0.000
65	C	140	ALA	0	0.037	0.044	20.270	0.009	0.009	0.000	0.000	0.000	0.000
66	C	141	THR	0	-0.021	-0.021	22.154	-0.013	-0.013	0.000	0.000	0.000	0.000
67	C	142	PHE	0	-0.006	-0.021	22.822	-0.008	-0.008	0.000	0.000	0.000	0.000
68	C	143	ASP	-1	-0.920	-0.971	24.277	-0.104	-0.104	0.000	0.000	0.000	0.000
69	C	144	GLU	-1	-0.733	-0.827	24.364	-0.082	-0.082	0.000	0.000	0.000	0.000
70	C	145	ALA	0	0.027	0.016	20.313	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	146	VAL	0	-0.030	-0.025	21.970	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	147	GLN	0	0.000	0.005	24.213	0.007	0.007	0.000	0.000	0.000	0.000
73	C	148	ALA	0	0.043	0.025	21.729	0.006	0.006	0.000	0.000	0.000	0.000
74	C	149	LEU	0	-0.005	-0.014	18.129	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	150	LYS	1	0.921	0.976	22.238	0.111	0.111	0.000	0.000	0.000	0.000
76	C	151	LYS	1	0.879	0.959	25.565	0.085	0.085	0.000	0.000	0.000	0.000
77	C	152	THR	0	0.011	0.026	20.823	0.002	0.002	0.000	0.000	0.000	0.000
78	C	153	GLY	0	0.015	0.004	24.026	0.004	0.004	0.000	0.000	0.000	0.000
79	C	154	LYS	1	0.952	0.949	23.938	0.073	0.073	0.000	0.000	0.000	0.000
80	C	155	GLU	-1	-0.867	-0.923	19.558	-0.142	-0.142	0.000	0.000	0.000	0.000
81	C	156	VAL	0	-0.039	-0.021	17.657	0.014	0.014	0.000	0.000	0.000	0.000
82	C	157	VAL	0	0.001	0.007	14.233	-0.026	-0.026	0.000	0.000	0.000	0.000
83	C	158	LEU	0	0.020	0.018	12.513	0.029	0.029	0.000	0.000	0.000	0.000
84	C	159	GLU	-1	-0.793	-0.838	10.322	-0.067	-0.067	0.000	0.000	0.000	0.000
85	C	160	VAL	0	-0.002	0.007	6.956	0.034	0.034	0.000	0.000	0.000	0.000
86	C	161	LYS	1	0.997	0.983	6.390	0.329	0.329	0.000	0.000	0.000	0.000
87	C	162	TYR	0	-0.009	0.022	3.194	-0.085	0.413	0.010	-0.103	-0.405	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:76:SER)